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NCID-ZINC01563181

 MMsINC code: MMs02224984
Type: Neutral
Formula: C21H18N6O2S2
SMILES:   s1ccnc1NC(=O)Nc1ccc(cc1)Cc1ccc(NC(=O)Nc2sccn2)cc1
InChI:   InChI=1/C21H18N6O2S2/c28-18(26-20-22-9-11-30-20)24-16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)25-19(29)27-21-23-10-12-31-21/h1-12H,13H2,(H2,22,24,26,28)(H2,23,25,27,29)

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Potential Energy
Epot(MMFF94)=78.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.547 g/mol  logS: -6.17834  SlogP: 5.47837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483209  Sterimol/B1: 3.29355  Sterimol/B2: 4.02097  Sterimol/B3: 4.40091
  Sterimol/B4: 5.26133  Sterimol/L: 24.8153 
 
 Surface and Volume Properties
  Accessible surface: 735.137  Positive charged surface: 437.477  Negative charged surface: 297.66  Volume: 398.625
  Hydrophobic surface: 545.215  Hydrophilic surface: 189.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.